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[ CAS No. 496775-62-3 ] {[proInfo.proName]}

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Chemical Structure| 496775-62-3
Chemical Structure| 496775-62-3
Structure of 496775-62-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 496775-62-3 ]

CAS No. :496775-62-3 MDL No. :
Formula : C29H36N6O6 Boiling Point : -
Linear Structure Formula :- InChI Key :DJMJHIKGMVJYCW-UHFFFAOYSA-N
M.W : 564.63 Pubchem ID :135449331
Synonyms :
Eltrombopag diethanolamine salt;SB-497115GR;SB497115,SB-497115-GR
Chemical Name :2-Aminoethan-1-ol hemi((Z)-3'-(2-(1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl)-2'-hydroxy-[1,1'-biphenyl]-3-carboxylate)

Calculated chemistry of [ 496775-62-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 41
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.24
Num. rotatable bonds : 7
Num. H-bond acceptors : 10.0
Num. H-bond donors : 7.0
Molar Refractivity : 166.35
TPSA : 207.09 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.66
Log Po/w (XLOGP3) : -0.31
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 0.71
Log Po/w (SILICOS-IT) : 4.36
Consensus Log Po/w : 2.18

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.554 mg/ml ; 0.000981 mol/l
Class : Soluble
Log S (Ali) : -3.58
Solubility : 0.149 mg/ml ; 0.000264 mol/l
Class : Soluble
Log S (SILICOS-IT) : -7.45
Solubility : 0.0000201 mg/ml ; 0.0000000356 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.66

Safety of [ 496775-62-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273-P305+P351+P338 UN#:N/A
Hazard Statements:H319-H412 Packing Group:N/A
GHS Pictogram:
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